(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one

C12H20FNO — CID 172576998

IUPAC(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)N1CC[C@@H](F)C1
InChIInChI=1S/C12H20FNO/c1-9(2)12(15)5-4-10(3)14-7-6-11(13)8-14/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t10?,11-/m1/s1
InChIKeyNBYKJBZXBSGLBE-UCAJKWIASA-N
MW213.30 g/mol
LogP2.20
Rot. Bonds4

About (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one

(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one (PubChem CID 172576998) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one
PubChem CID172576998
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)N1CC[C@@H](F)C1
InChIInChI=1S/C12H20FNO/c1-9(2)12(15)5-4-10(3)14-7-6-11(13)8-14/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t10?,11-/m1/s1
InChIKeyNBYKJBZXBSGLBE-UCAJKWIASA-N
XLogP2.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one?
The IUPAC name of (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one (CID 172576998) is (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one.
What is the SMILES notation for (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one?
The canonical SMILES for (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one is CC(C)C(=O)/C=C/C(C)N1CC[C@@H](F)C1.
What is the InChIKey of (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one?
The InChIKey is NBYKJBZXBSGLBE-UCAJKWIASA-N. The full InChI is InChI=1S/C12H20FNO/c1-9(2)12(15)5-4-10(3)14-7-6-11(13)8-14/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t10?,11-/m1/s1.
What are the key properties of (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one?
(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one has a molecular weight of 213.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one is sourced from PubChem (CID 172576998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).